EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZZ1SHO4617
EPA CompTox	DTXSID10164147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZZ1SHO4617

EPA CompTox

DTXSID10164147


InChI Key	BPPVOXVSMSXBEI-UHFFFAOYSA-N
Smiles	COc1cc(CCC(=O)O)cc(OC)c1O
InChI	InChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h5-6,14H,3-4H2,1-2H3,(H,12,13)

InChI Key

BPPVOXVSMSXBEI-UHFFFAOYSA-N

Smiles

COc1cc(CCC(=O)O)cc(OC)c1O

InChI

InChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h5-6,14H,3-4H2,1-2H3,(H,12,13)

Property Name	Value
Molecular Formula	C11H14O5
Molecular Weight	226.08
AlogP	1.43
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	75.99
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H14O5

Molecular Weight

226.08

AlogP

1.43

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

75.99

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	14897-78-0
NORMAN SUSDAT
FDA SRS	ZZ1SHO4617
PubChem	84681
ChemSpider	76303.0

Resources

Reference

CAS NUMBER

14897-78-0

NORMAN SUSDAT

FDA SRS

ZZ1SHO4617

PubChem

84681

ChemSpider

76303.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIHYDROSINAPIC ACID

Structure

Physicochemical Descriptors

Cross References